TDR Targets

Basic information

Technical information

TDR Targets ID: 329247
Name: 4-[(3-butyl-5,5,8,8-tetramethyl-6,7-dihydrona phthalen-2-yl)-cyclopropylidenemethyl]benzoic acid
MW: 416.595 | Formula: C29H36O2
H donors: 1 H acceptors: 2 LogP: 8.9 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCCCc1cc2c(cc1C(=C1CC1)c1ccc(cc1)C(=O)O)C(C)(C)CCC2(C)C
InChi: 1S/C29H36O2/c1-6-7-8-22-17-24-25(29(4,5)16-15-28(24,2)3)18-23(22)26(19-9-10-19)20-11-13-21(14-12-20)27(30)31/h11-14,17-18H,6-10,15-16H2,1-5H3,(H,30,31)
InChiKey: QCWNVPMGGVCEIT-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

4-[(7-butyl-1,1,4,4-tetramethyl-tetralin-6-yl)-cyclopropylidene-methyl]benzoic acid
4-[(7-butyl-1,1,4,4-tetramethyl-6-tetralinyl)-cyclopropylidenemethyl]benzoic acid
4-[(3-butyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-cyclopropylidene-methyl]benzoic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	retinoid X receptor, alpha	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K08524 nuclear receptor, subfamily 2, group B, member 1, putative	Get druggable targets OG5_130073	All targets in OG5_130073
Schistosoma mansoni	retinoic acid receptor RXR	Get druggable targets OG5_130073	All targets in OG5_130073
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	Get druggable targets OG5_130073	All targets in OG5_130073
Echinococcus granulosus	retinoic acid receptor rxr beta a	Get druggable targets OG5_130073	All targets in OG5_130073

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	ecdysteroid receptor	retinoid X receptor, alpha	435 aa	352 aa	23.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Entamoeba histolytica	protein kinase, putative	0.0054	0.143	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0128	0.5877	0.5877
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0085	0.3272	0.3272
Schistosoma mansoni	tyrosine kinase	0.0035	0.0262	0.0289
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0123	0.5586	0.5586
Echinococcus multilocularis	tyrosine protein kinase Srms	0.007	0.2363	0.2363
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0035	0.0262	0.0262
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0197	1	1
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0085	0.3272	0.3272
Brugia malayi	Tyrosine-protein kinase abl-1	0.0109	0.4734	1
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0085	0.3272	0.3272
Schistosoma mansoni	tyrosine kinase	0.0085	0.3272	0.3609
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0085	0.3272	0.3272
Loa Loa (eye worm)	TK protein kinase	0.0054	0.143	0.143
Brugia malayi	SRC-1	0.0085	0.3272	0.6912
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0085	0.3272	0.3272
Echinococcus multilocularis	tyrosine protein kinase HCK	0.0054	0.143	0.143
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0085	0.3272	0.3272
Echinococcus multilocularis	tyrosine protein kinase Blk	0.007	0.2363	0.2363
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0085	0.3272	0.3272
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0085	0.3272	0.3272
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0035	0.0262	0.0289
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0103	0.4333	0.4333
Schistosoma mansoni	tyrosine kinase	0.0035	0.0262	0.0289
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0085	0.3272	0.3272
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0085	0.3272	0.3272
Echinococcus granulosus	c src tyrosine kinase	0.0035	0.0262	0.0262
Echinococcus multilocularis	c src tyrosine kinase	0.0035	0.0262	0.0262
Schistosoma mansoni	tyrosine kinase	0.0085	0.3272	0.3609
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0085	0.3272	0.3272
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0085	0.3272	0.3272
Echinococcus granulosus	tyrosine protein kinase HCK	0.0054	0.143	0.143
Brugia malayi	protein-tyrosine kinase	0.007	0.2363	0.4991
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0085	0.3272	0.3272
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0085	0.3272	0.3272
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.007	0.2363	0.2363
Schistosoma mansoni	retinoic acid receptor RXR	0.0128	0.5877	0.6481
Loa Loa (eye worm)	TK protein kinase	0.007	0.2363	0.2363
Loa Loa (eye worm)	hypothetical protein	0.0072	0.2491	0.2491
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0085	0.3272	0.3272
Brugia malayi	Tyrosine-protein kinase abl-1	0.0103	0.4333	0.9152
Schistosoma mansoni	tyrosine kinase	0.0181	0.9067	1
Echinococcus granulosus	tyrosine protein kinase Blk	0.007	0.2363	0.2363
Loa Loa (eye worm)	TK/ABL protein kinase	0.0197	1	1
Echinococcus granulosus	tyrosine kinase	0.007	0.2363	0.2363
Loa Loa (eye worm)	SRC-1	0.0085	0.3272	0.3272
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0085	0.3272	0.3272
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.007	0.2363	0.2363
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0085	0.3272	0.3272
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0065	0.2101	0.2101
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0035	0.0262	0.0262
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0065	0.2101	0.2101

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.5 uM	Inhibition of [3H]-9-cis-retinoic acid binding to human retinoid X receptor alpha ligand-binding domain expressed in E. coli	ChEMBL.	15317450
IC50 (binding)	= 0.5 uM	Inhibition of [3H]-9-cis-retinoic acid binding to human retinoid X receptor alpha ligand-binding domain expressed in E. coli	ChEMBL.	15317450
Relative activation (functional)	= 10 %	Antagonism of retinoic acid receptor alpha in ATRA treated CV-1 cells co-expressing CRBP-I-tk-CAT reporter at 10e-6 M	ChEMBL.	15317450
Relative activation (functional)	= 10 %	Antagonism of retinoic acid receptor alpha in ATRA treated CV-1 cells co-expressing CRBP-I-tk-CAT reporter at 10e-6 M	ChEMBL.	15317450
Relative activation (functional)	= 22 %	Antagonism of retinoic acid receptor alpha activity induced by retinoic acid at 10e-5 M	ChEMBL.	15317450
Relative activation (functional)	= 22 %	Antagonism of retinoic acid receptor alpha activity induced by retinoic acid at 10e-5 M	ChEMBL.	15317450
Relative activation (functional)	= 34 %	Antagonism of retinoid X receptor alpha in 10e-7 M 9-cis RA treated CV-1 cells co-expressing CRBP-II-tk-CAT reporter at 10e-6 M	ChEMBL.	15317450
Relative activation (functional)	= 34 %	Antagonism of retinoid X receptor alpha in 10e-7 M 9-cis RA treated CV-1 cells co-expressing CRBP-II-tk-CAT reporter at 10e-6 M	ChEMBL.	15317450
Relative activation (functional)	= 45 %	Antagonism of retinoic acid receptor alpha activity induced by retinoic acid at 10e-6 M	ChEMBL.	15317450
Relative activation (functional)	= 45 %	Antagonism of retinoic acid receptor alpha activity induced by retinoic acid at 10e-6 M	ChEMBL.	15317450
Relative activation (functional)	= 48 %	Antagonism of retinoid X receptor alpha activity induced by retinoic acid expressed in E. coli at 10e-5 M	ChEMBL.	15317450
Relative activation (functional)	= 48 %	Antagonism of retinoid X receptor alpha activity induced by retinoic acid expressed in E. coli at 10e-5 M	ChEMBL.	15317450
Relative activation (functional)	= 52 %	Antagonism of retinoic acid receptor alpha in ATRA treated CV-1 cells co-expressing CRBP-I-tk-CAT reporter at 10e-7 M	ChEMBL.	15317450
Relative activation (functional)	= 52 %	Antagonism of retinoic acid receptor alpha in ATRA treated CV-1 cells co-expressing CRBP-I-tk-CAT reporter at 10e-7 M	ChEMBL.	15317450
Relative activation (functional)	= 59 %	Antagonism of retinoic acid receptor beta in ATRA treated CV-1 cells co-expressing CRBP-I-tk-CAT reporter at 10e-6 M	ChEMBL.	15317450
Relative activation (functional)	= 59 %	Antagonism of retinoic acid receptor beta in ATRA treated CV-1 cells co-expressing CRBP-I-tk-CAT reporter at 10e-6 M	ChEMBL.	15317450
Relative activation (functional)	= 65 %	Antagonism of retinoic acid receptor beta activity induced by retinoic acid at 10e-5 M	ChEMBL.	15317450
Relative activation (functional)	= 65 %	Antagonism of retinoic acid receptor beta activity induced by retinoic acid at 10e-5 M	ChEMBL.	15317450
Relative activation (functional)	= 80 %	Antagonism of retinoic acid receptor beta in ATRA treated CV-1 cells co-expressing CRBP-I-tk-CAT reporter at 10e-7 M	ChEMBL.	15317450
Relative activation (functional)	= 80 %	Antagonism of retinoic acid receptor beta in ATRA treated CV-1 cells co-expressing CRBP-I-tk-CAT reporter at 10e-7 M	ChEMBL.	15317450
Relative activation (functional)	= 82 %	Antagonism of retinoic acid receptor alpha activity induced by retinoic acid at 10e-7 M	ChEMBL.	15317450
Relative activation (functional)	= 82 %	Antagonism of retinoic acid receptor alpha activity induced by retinoic acid at 10e-7 M	ChEMBL.	15317450
Relative activation (functional)	= 88 %	Antagonism of retinoic acid receptor beta activity induced by retinoic acid at 10e-6 M	ChEMBL.	15317450
Relative activation (functional)	= 88 %	Antagonism of retinoid X receptor alpha activity induced by retinoic acid expressed in E. coli at 10e-6 M	ChEMBL.	15317450
Relative activation (functional)	= 88 %	Antagonism of retinoic acid receptor beta activity induced by retinoic acid at 10e-6 M	ChEMBL.	15317450
Relative activation (functional)	= 88 %	Antagonism of retinoid X receptor alpha activity induced by retinoic acid expressed in E. coli at 10e-6 M	ChEMBL.	15317450
Relative activation (functional)	= 91 %	Antagonism of retinoic acid receptor gamma activity induced by retinoic acid at 10e-5 M	ChEMBL.	15317450
Relative activation (functional)	= 91 %	Antagonism of retinoic acid receptor gamma activity induced by retinoic acid at 10e-5 M	ChEMBL.	15317450
Relative activation (functional)	= 94 %	Antagonism of retinoic acid receptor gamma in ATRA treated CV-1 cells co-expressing CRBP-I-tk-CAT reporter at 10e-7 M	ChEMBL.	15317450
Relative activation (functional)	= 94 %	Antagonism of retinoic acid receptor gamma in ATRA treated CV-1 cells co-expressing CRBP-I-tk-CAT reporter at 10e-7 M	ChEMBL.	15317450
Relative activation (functional)	= 95 %	Antagonism of retinoic acid receptor gamma activity induced by retinoic acid at 10e-7 M	ChEMBL.	15317450
Relative activation (functional)	= 95 %	Antagonism of retinoic acid receptor gamma activity induced by retinoic acid at 10e-7 M	ChEMBL.	15317450
Relative activation (functional)	= 98 %	Antagonism of retinoic acid receptor beta activity induced by retinoic acid at 10e-7 M	ChEMBL.	15317450
Relative activation (functional)	= 98 %	Antagonism of retinoid X receptor alpha in 10e-7 M 9-cis RA treated CV-1 cells co-expressing CRBP-II-tk-CAT reporter at 10e-7 M	ChEMBL.	15317450
Relative activation (functional)	= 98 %	Antagonism of retinoic acid receptor beta activity induced by retinoic acid at 10e-7 M	ChEMBL.	15317450
Relative activation (functional)	= 98 %	Antagonism of retinoid X receptor alpha in 10e-7 M 9-cis RA treated CV-1 cells co-expressing CRBP-II-tk-CAT reporter at 10e-7 M	ChEMBL.	15317450
Relative activation (functional)	= 99 %	Antagonism of retinoic acid receptor gamma activity induced by retinoic acid at 10e-6 M	ChEMBL.	15317450
Relative activation (functional)	= 99 %	Antagonism of retinoic acid receptor gamma activity induced by retinoic acid at 10e-6 M	ChEMBL.	15317450
Relative activation (functional)	= 100 %	Antagonism of retinoic acid receptor beta in ATRA treated CV-1 cells co-expressing CRBP-I-tk-CAT reporter; control assay without compound	ChEMBL.	15317450
Relative activation (functional)	= 100 %	Antagonism of retinoid X receptor alpha in 10e-7 M 9-cis RA treated CV-1 cells co-expressing CRBP-II-tk-CAT reporter; control assay without compound	ChEMBL.	15317450
Relative activation (functional)	= 100 %	Antagonism of retinoic acid receptor alpha in ATRA treated CV-1 cells co-expressing CRBP-I-tk-CAT reporter; control assay without compound	ChEMBL.	15317450
Relative activation (functional)	= 100 %	Antagonism of retinoic acid receptor gamma in ATRA treated CV-1 cells co-expressing CRBP-I-tk-CAT reporter; control assay without compound	ChEMBL.	15317450
Relative activation (functional)	= 100 %	Antagonism of retinoic acid receptor beta in ATRA treated CV-1 cells co-expressing CRBP-I-tk-CAT reporter; control assay without compound	ChEMBL.	15317450
Relative activation (functional)	= 100 %	Antagonism of retinoid X receptor alpha in 10e-7 M 9-cis RA treated CV-1 cells co-expressing CRBP-II-tk-CAT reporter; control assay without compound	ChEMBL.	15317450
Relative activation (functional)	= 100 %	Antagonism of retinoic acid receptor alpha in ATRA treated CV-1 cells co-expressing CRBP-I-tk-CAT reporter; control assay without compound	ChEMBL.	15317450
Relative activation (functional)	= 100 %	Antagonism of retinoic acid receptor gamma in ATRA treated CV-1 cells co-expressing CRBP-I-tk-CAT reporter; control assay without compound	ChEMBL.	15317450
Relative activation (functional)	= 108 %	Antagonism of retinoic acid receptor gamma in ATRA treated CV-1 cells co-expressing CRBP-I-tk-CAT reporter at 10e-6 M	ChEMBL.	15317450
Relative activation (functional)	= 108 %	Antagonism of retinoic acid receptor gamma in ATRA treated CV-1 cells co-expressing CRBP-I-tk-CAT reporter at 10e-6 M	ChEMBL.	15317450
Relative activation (functional)	= 115 %	Antagonism of retinoid X receptor alpha activity induced by retinoic acid expressed in E. coli at 10e-7 M	ChEMBL.	15317450
Relative activation (functional)	= 115 %	Antagonism of retinoid X receptor alpha activity induced by retinoic acid expressed in E. coli at 10e-7 M	ChEMBL.	15317450

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL188638
PubChem: 11258568

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 329247